Jaguar (software)
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Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases.^{[1]} It is commercial software marketed by the company Schrödinger. The program was originated in research groups of Richard Friesner and William Goddard and was initially called PSGVB (referring to the socalled pseudospectral generalized valence bond method that the program featured).
Developer(s)  Schrödinger Inc. 

Operating system  Linux, Microsoft Windows, Mac OS X 
Type  Computational Chemistry 
License  Commercial 
Website  https://www.schrodinger.com/jaguar 
Jaguar is a component of two other Schrödinger products: Maestro, which provides the graphical user interface to Jaguar, and a QM/MM program QSite, which uses Jaguar as its quantumchemical engine. The current version is Jaguar 10.4 (2020).
FeaturesEdit
A distinctive feature of Jaguar is its use of the pseudospectral approximation.^{[2]} This approximation can be applied to computationally expensive integral operations present in most quantum chemical calculations. As a result, calculations are faster with little loss in accuracy.^{[3]}^{[4]}^{[5]}
The current version includes the following functionality:
 Hartree–Fock (RHF, UHF, ROHF) and density functional theory (LDA, gradientcorrected, dispersioncorrected, and hybrid functionals)
 local secondorder Møller–Plesset perturbation theory (LMP2)
 generalized valence bond perfectpairing (GVBPP) and GVBLMP2 calculations
 prediction of excited states using configuration interaction (CIS) and timedependent density functional theory (TDDFT)
 geometry optimization and transition state search
 solvation calculations based on the Poisson–Boltzmann equation
 prediction of infrared (IR), nuclear magnetic resonance (NMR), ultraviolet (UV), and vibrational circular dichroism (VCD) spectra
 pKa prediction
 generation of various molecular surfaces (electrostatic potential, electron density, molecular orbitals etc.)
 prediction of various molecular properties (multipole moments, polarizabilities, vibrational frequencies etc.)
See alsoEdit
ReferencesEdit
 ^ Young, David (2001). "Appendix A. A.2.5 Jaguar". Computational Chemistry. WileyInterscience. p. 337.
 ^ Orszag, Steven A. (September 1972). "Comparison of Pseudospectral and Spectral Approximation". Studies in Applied Mathematics. 51 (3): 253–259. doi:10.1002/sapm1972513253.
 ^ Friesner, R A (October 1991). "New Methods For Electronic Structure Calculations on Large Molecules" (PDF). Annual Review of Physical Chemistry. 42 (1): 341–367. Bibcode:1991ARPC...42..341F. doi:10.1146/annurev.pc.42.100191.002013.
 ^ Friesner, Richard A.; Murphy, Robert B.; Beachy, Michael D.; Ringnalda, Murco N.; Pollard, W. Thomas; Dunietz, Barry D.; Cao, Yixiang (April 1999). "Correlated ab Initio Electronic Structure Calculations for Large Molecules". The Journal of Physical Chemistry A. 103 (13): 1913–1928. Bibcode:1999JPCA..103.1913F. doi:10.1021/jp9825157.
 ^ Lado, F.; Lomba, E.; Lombardero, M. (1995). "Integral equation algorithm for fluids of fully anisotropic molecules" (PDF). The Journal of Chemical Physics. 103 (1): 481. Bibcode:1995JChPh.103..481L. doi:10.1063/1.469615.